compound 38 [PMID: 24915291]   

GtoPdb Ligand ID: 8145

Compound class: Synthetic organic
Comment: Compound 38 is an analogue assessed in a study to design covalent irreversible inhibitors of Bruton's tyrosine kinase (Btk) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 15
Topological polar surface area 154.21
Molecular weight 617.2
XLogP 3.69
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES C=CC(=O)NCC(=O)Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc(c1)C(F)(F)F
Isomeric SMILES C=CC(=O)NCC(=O)Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc(c1)C(F)(F)F
InChI InChI=1S/C31H26F3N7O4/c1-3-26(42)35-17-27(43)38-21-8-5-9-22(13-21)41-30-36-15-24(16-37-30)40-29(45)25-14-23(11-10-18(25)2)39-28(44)19-6-4-7-20(12-19)31(32,33)34/h3-16H,1,17H2,2H3,(H,35,42)(H,38,43)(H,39,44)(H,40,45)(H,36,37,41)
InChI Key SMOPKEHQPPXRSH-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel